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CHEMDIV-ZINC04791105

 MMsINC code: MMs00956082
Type: Neutral
Formula: C28H34N4O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)N1CCN(CC
1)c1ccc(OC)cc1
InChI:   InChI=1/C28H34N4O5S/c1-21-11-13-32(14-12-21)38(35,36)26-19-31(28(34)25-6-4-3-5-24(25)26)20-27(33)30-17-15-29(16-18-30)22-7-9-23(37-2)10-8-22/h3-10,19,21H,11-18,20H2,1-2H3

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Potential Energy
Epot(MMFF94)=196.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.669 g/mol  logS: -5.0265  SlogP: 2.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573564  Sterimol/B1: 2.4765  Sterimol/B2: 2.81934  Sterimol/B3: 5.58831
  Sterimol/B4: 10.2413  Sterimol/L: 23.3873 
 
 Surface and Volume Properties
  Accessible surface: 832.666  Positive charged surface: 576.517  Negative charged surface: 256.149  Volume: 497.5
  Hydrophobic surface: 682.211  Hydrophilic surface: 150.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.